Project name: l59h [mutate: LA59H]

Status: done

submitted: 2017-05-19 14:44:12, status changed: 2017-05-19 17:49:31
Settings
Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA59H
Energy difference between WD and mutated (by FoldX) 0.415748 kcal/mol
Show buried residues

Minimal score value
-2.2697
Maximal score value
2.3019
Average score
-0.2487
Total score value
-97.5059

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A 0.8927
2 R A -0.7741
3 S A -0.4766
4 G A -0.5459
5 S A -0.3689
6 H A -0.6203
7 H A -1.2514
8 H A -1.3273
9 H A -1.2977
10 H A -1.1426
11 H A 0.0000
12 R A -1.8803
13 S A -0.5911
14 D A -0.3731
15 I A 0.0000
16 T A -0.0812
17 S A 0.1596
18 L A 1.4591
19 Y A 0.0000
20 K A -1.7829
21 K A -0.7860
22 A A 0.0000
23 G A -0.2845
24 S A -0.0669
25 A A 0.0000
26 A A 0.2413
27 A A 0.0107
28 P A 0.4534
29 F A 1.8776
30 T A 0.4948
31 M A 0.7120
32 E A -1.8662
33 N A -1.3271
34 L A 1.4229
35 Y A 1.2182
36 F A 1.8169
37 Q A -0.8626
38 S A -0.3867
39 Y A 0.1257
40 Q A -0.3440
41 G A -0.7312
42 N A -1.4160
43 S A -0.7667
44 D A -1.6901
45 C A -0.1518
46 Y A 0.7642
47 F A 1.9952
48 G A 0.2023
49 N A -0.6439
50 G A -0.1259
51 S A -0.0774
52 A A 0.0000
53 Y A 0.0856
54 R A -0.2537
55 G A -0.1096
56 T A -0.2745
57 H A -0.8713
58 S A -0.2597
59 H A -0.2012 mutated: LA59H
60 T A 0.0000
61 E A -0.6365
62 S A -0.4086
63 G A -0.4975
64 A A -0.0763
65 S A -0.2053
66 C A 0.0000
67 L A 0.0000
68 P A -0.1436
69 W A 0.2890
70 N A -1.1822
71 S A -0.2129
72 M A 0.7793
73 I A 2.3019
74 L A 1.6135
75 I A 0.0000
76 G A -0.4477
77 K A -1.7004
78 V A 0.0889
79 Y A 0.2071
80 T A -0.0392
81 A A -0.2222
82 Q A -1.2674
83 N A -0.5715
84 P A 0.0000
85 S A -0.2660
86 A A -0.0721
87 Q A -0.1881
88 A A 0.0000
89 L A 0.0000
90 G A -0.1599
91 L A 0.1043
92 G A -0.5598
93 K A -1.7396
94 H A -1.3503
95 N A -0.4911
96 Y A 0.0000
97 C A 0.0000
98 R A 0.0000
99 N A 0.0000
100 P A 0.0000
101 D A -0.7875
102 G A -0.6410
103 D A -0.4146
104 A A 0.0000
105 K A -0.1838
106 P A 0.0000
107 W A 0.1199
108 C A 0.0000
109 H A 0.0000
110 V A 0.0000
111 L A 0.0000
112 K A -1.7771
113 N A -1.0688
114 R A -2.2697
115 R A -2.0187
116 L A 0.6415
117 T A 0.3074
118 W A 0.8269
119 E A 0.0000
120 Y A 0.1350
121 C A 0.0000
122 D A 0.0000
123 V A 0.1401
124 P A -0.2251
125 S A -0.0484
126 C A 0.1198
127 S A 0.0000
128 T A 0.0000
129 C A 0.0000
130 G A -0.1101
131 L A 0.0000
132 R A -1.9987
133 Q A -1.1401
134 Y A 0.0000
135 S A -0.0961
136 Q A -0.5070
137 P A -0.5534
138 Q A -0.8897
139 F A 1.5724
140 R A -0.0851
141 I A 1.3227
142 K A -1.4255
143 G A -0.7733
144 G A -0.4570
145 L A 0.6347
146 F A 2.0137
147 A A 0.0340
148 D A -1.7879
149 I A 0.0000
150 A A 0.0385
151 S A -0.1178
152 H A -0.1160
153 P A 0.0000
154 W A 0.0000
155 Q A 0.0000
156 A A 0.0000
157 A A 0.0000
158 I A 0.0000
159 F A 0.0000
160 A A -0.2417
161 K A -1.5490
162 H A -1.3646
163 R A -0.9612
164 R A -1.2529
165 S A -0.4522
166 P A -0.3814
167 G A -0.7849
168 E A -1.6610
169 R A -0.6383
170 F A 0.1503
171 L A 0.0000
172 C A 0.0000
173 G A -0.0452
174 G A 0.0000
175 I A 0.0000
176 L A 0.0000
177 I A 0.0000
178 S A -0.0081
179 S A -0.0867
180 C A 0.0849
181 W A 0.0000
182 I A 0.0000
183 L A 0.0000
184 S A 0.0000
185 A A 0.0000
186 A A 0.0000
187 H A -0.2208
188 C A 0.0000
189 F A 0.0939
190 Q A -0.8728
191 E A -1.5935
192 R A -1.5911
193 F A 0.0000
194 P A -0.4446
195 P A -0.3440
196 H A -1.0413
197 H A -0.3623
198 L A 0.0000
199 T A -0.0075
200 V A 0.0000
201 I A 0.0000
202 L A 0.0000
203 G A 0.0000
204 R A -0.2834
205 T A 0.0000
206 Y A 0.7392
207 R A -1.3117
208 V A 1.4694
209 V A 0.5867
210 P A 0.0000
211 G A -0.8242
212 E A -2.0317
213 E A -1.0462
214 E A -0.5850
215 Q A -0.8532
216 K A -1.7869
217 F A 0.0000
218 E A -1.1810
219 V A 0.0000
220 E A -1.6039
221 K A -1.7699
222 Y A 0.6898
223 I A 1.4782
224 V A 1.8223
225 H A -0.0352
226 K A -0.7127
227 E A 0.0000
228 F A 1.3535
229 D A -0.7426
230 D A -2.1427
231 D A -1.7972
232 T A -0.2279
233 Y A 0.5760
234 D A 0.0000
235 N A -0.1810
236 D A -0.2600
237 I A 0.0000
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.1707
242 L A 0.0000
243 K A -1.7462
244 S A -0.6580
245 D A -0.6126
246 S A 0.0000
247 S A -0.3592
248 R A -1.4607
249 C A -0.1591
250 A A -0.1939
251 Q A -1.6676
252 E A -2.0631
253 S A -0.4834
254 S A -0.1853
255 V A 0.1727
256 V A 0.0000
257 R A -0.7102
258 T A -0.1428
259 V A 0.0000
260 C A 0.3759
261 L A 0.0000
262 P A -0.1497
263 P A -0.0580
264 A A -0.3150
265 D A -1.7796
266 L A -0.2802
267 Q A -1.1073
268 L A -0.2225
269 P A -0.5472
270 D A -1.7879
271 W A -0.2227
272 T A -0.0484
273 E A 0.0000
274 C A 0.0000
275 E A 0.0000
276 L A 0.0000
277 S A -0.0563
278 G A -0.1115
279 Y A 0.0000
280 G A -0.0627
281 K A 0.0000
282 H A -0.5203
283 E A -1.9076
284 A A -0.0469
285 L A 1.5278
286 S A 0.1356
287 P A 0.0799
288 F A 1.9261
289 Y A 0.5071
290 S A -0.1220
291 E A -0.3652
292 R A -0.8133
293 L A 0.0000
294 K A -0.5126
295 E A -0.2590
296 A A -0.0332
297 H A 0.0000
298 V A 0.0000
299 R A -0.8694
300 L A 0.0677
301 Y A 0.0000
302 P A -0.1358
303 S A -0.3923
304 S A -0.5280
305 R A -1.8153
306 C A 0.0000
307 T A -0.0888
308 S A -0.4787
309 Q A -0.3892
310 H A 0.0000
311 L A 1.5887
312 L A 1.7607
313 N A -0.3527
314 R A -1.6950
315 T A 0.0000
316 V A 0.4126
317 T A 0.0144
318 D A -0.3450
319 N A 0.0000
320 M A 0.1585
321 L A 0.2024
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -1.1918
326 T A 0.0000
327 R A -1.3063
328 S A -0.5726
329 G A -0.5608
330 G A -0.4533
331 P A -0.5444
332 Q A -1.2386
333 A A -0.4107
334 N A -1.0095
335 L A 1.0574
336 H A -0.1855
337 D A -0.9628
338 A A 0.0000
339 C A -0.0033
340 Q A -0.6563
341 G A 0.0000
342 D A 0.0000
343 S A 0.0000
344 G A 0.0000
345 G A 0.0000
346 P A 0.0000
347 L A 0.0000
348 V A 0.0000
349 C A 0.0713
350 L A 0.0000
351 N A -1.2430
352 D A -1.9739
353 G A -0.7342
354 R A -1.4923
355 M A 0.0000
356 T A 0.0000
357 L A 0.0000
358 V A 0.0000
359 G A 0.0000
360 I A 0.0000
361 I A 0.0000
362 S A -0.0049
363 W A 0.1211
364 G A 0.0841
365 L A 1.4950
366 G A 0.2246
367 C A 0.2676
368 G A -0.6335
369 Q A -1.6021
370 K A -2.0744
371 D A -1.1450
372 V A 0.0000
373 P A 0.0000
374 G A 0.0000
375 V A 0.0000
376 Y A 0.0000
377 T A -0.0069
378 K A 0.0000
379 V A 0.0000
380 T A -0.0318
381 N A -0.1284
382 Y A 0.0000
383 L A 0.5347
384 D A 0.0000
385 W A 0.1983
386 I A 0.6458
387 R A -0.8642
388 D A -0.9573
389 N A -1.1378
390 M A 0.3125
391 R A -1.7489
392 P A -0.5863

Above is the comparison between the input structure and the most aggregation prone model (predicted in the flexibility simulations, download both models in the PDB file format , download table with rmsd values ). The picture presents the most aggregation prone model (in blue) superimposed on the input structure (in red). The plot shows rmsd profile (distances between residues of the superimposed structures).

Dynamic mode uses CABS-flex simulations of protein structure fluctuations. The structure fluctuations may have impact on the size and extent of aggregation "hot-spots" on the protein surface. The dynamic mode uses the following pipeline: (1) based on the input structure, CABS-flex predicts a set of different models reflecting protein dynamics in solution; (2) for each of these models A3D score is calculated; (3) finally, the most aggregation prone model (the model with the highest A3D score, -0.2487 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015